Structure of PDB 3aw9 Chain B Binding Site BS01

Receptor Information
>3aw9 Chain B (length=300) Species: 410359 (Pyrobaculum calidifontis JCM 11548) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRIVVTGGAGFIGSHLVDKLVELGYEVVVVDIVQRDAELHVRDLKDYSWG
AGIKGDVVFHFAANPEVRTTEPIVHFNENVVATFNVLEWARQTGVRTVVF
ASSSTVYGDADVIPTPEEEPYKPISVYGAAKAAGEVMCATYARLFGVRCL
AVRYANVVGPRLRHGVIYDFIMKLRRNPNVLEVLGDGTQRKSYLYVRDAV
EATLAAWKKFEEMDAPFLALNVGNVDAVRVLDIAQIVAEVLGLRPEIRLV
PSTPDGRGWPGDVKYMTLAVTKLMKLTGWRPTMTSAEAVKKTAEDLAKEL
Ligand information
Ligand IDGDU
InChIInChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1
InChIKeyHSCJRCZFDFQWRP-ABVWGUQPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
FormulaC15 H24 N2 O17 P2
NameGALACTOSE-URIDINE-5'-DIPHOSPHATE;
UDP-D-GALACTOPYRANOSE
ChEMBLCHEMBL439009
DrugBankDB03501
ZINCZINC000008551104
PDB chain3aw9 Chain B Residue 1801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3aw9 Structure of UDP-galactose 4-epimerase mutant
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P1069 V1071 S1109 Y1133 N1162 V1172 L1190 Q1195 K1197 Y1199 V1236 W1265 D1268
Binding residue
(residue number reindexed from 1)		P65 V67 S103 Y127 N156 V166 L184 Q189 K191 Y193 V230 W259 D262
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S1109 S1110 T1111 G1171
Catalytic site (residue number reindexed from 1) S103 S104 T105 G165
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003978 UDP-glucose 4-epimerase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0033499 galactose catabolic process via UDP-galactose
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3aw9, PDBe:3aw9, PDBj:3aw9
PDBsum3aw9
PubMed
UniProtA3MUJ4

[Back to BioLiP]